atractyligenin 2-glucuronide (CHEBI:196976)

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CHEBI:196976 - atractyligenin 2-glucuronide

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ChEBI ID	CHEBI:196976
ChEBI Name	atractyligenin 2-glucuronide
Stars
Definition	A diterpene glycoside that is atractyligenin having a single β-D-glucuronic acid residue attached at position 2.
Last Modified	6 September 2023
Submitter	mwilliams
Downloads	Molfile

Formula	C25H36O10
Net Charge	0
Average Mass	496.553
Monoisotopic Mass	496.23085
SMILES	[H][C@@]12CC[C@@H]3C[C@@]1(CC[C@]1([H])[C@H](C(=O)O)C[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C[C@@]21C)[C@@H](O)C3=C
InChI	InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24-,25-/m1/s1
InChIKey	OYOQJMWAEWJXTA-WNFLXSAPSA-N

Roles Classification

Chemical Role:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:	human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples.

ChEBI Ontology

Outgoing Relation(s)
	atractyligenin 2-glucuronide (CHEBI:196976) has functional parent atractyligenin (CHEBI:196975)
	atractyligenin 2-glucuronide (CHEBI:196976) has functional parent β-D-glucuronic acid (CHEBI:28860)
	atractyligenin 2-glucuronide (CHEBI:196976) has role human blood serum metabolite (CHEBI:85234)
	atractyligenin 2-glucuronide (CHEBI:196976) is a ent-kaurane diterpenoid (CHEBI:36760)
	atractyligenin 2-glucuronide (CHEBI:196976) is a dicarboxylic acid (CHEBI:35692)
	atractyligenin 2-glucuronide (CHEBI:196976) is a diterpene glycoside (CHEBI:71939)
	atractyligenin 2-glucuronide (CHEBI:196976) is a monosaccharide derivative (CHEBI:63367)
	atractyligenin 2-glucuronide (CHEBI:196976) is a β-D-glucosiduronic acid (CHEBI:15341)

IUPAC Name
(2R,4R,4aR,6aR,7S,9R,11aS,11bR)-4-carboxy-7-hydroxy-11b-methyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalen-2-yl β-D-glucopyranosiduronic acid

Synonyms	Source
atractyligenin glucuronide	HMDB
atractyligenin 2-O-glucuronide	ChEBI

Manual Xrefs	Databases
HMDB0240481	HMDB
FDB093670	FooDB

Citations